pentyl 4-[[2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]benzoate

C20H20N2O4 — CID 3767883

IUPACpentyl 4-[[2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)C(C#N)=Cc2ccco2)cc1
InChIInChI=1S/C20H20N2O4/c1-2-3-4-11-26-20(24)15-7-9-17(10-8-15)22-19(23)16(14-21)13-18-6-5-12-25-18/h5-10,12-13H,2-4,11H2,1H3,(H,22,23)
InChIKeyMAGHHHCUXWITGN-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.17
Rot. Bonds8

About pentyl 4-[[2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]benzoate

pentyl 4-[[2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]benzoate (PubChem CID 3767883) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is pentyl 4-[[2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namepentyl 4-[[2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
PubChem CID3767883
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namepentyl 4-[[2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)C(C#N)=Cc2ccco2)cc1
InChIInChI=1S/C20H20N2O4/c1-2-3-4-11-26-20(24)15-7-9-17(10-8-15)22-19(23)16(14-21)13-18-6-5-12-25-18/h5-10,12-13H,2-4,11H2,1H3,(H,22,23)
InChIKeyMAGHHHCUXWITGN-UHFFFAOYSA-N
XLogP4.17
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate
CID 3599757
butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2790014
(E)-2-cyano-3-(furan-2-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 954076
butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126069717
hexyl 4-(furan-2-carbonylamino)benzoate
CID 19170342
heptyl 4-(furan-2-carbonylamino)benzoate
CID 565794
butyl 4-[[(Z)-2-cyano-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate
CID 2130582
butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 18558485
(E)-2-cyano-3-(furan-2-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 788171
2-cyano-3-(furan-2-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2888047
propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19206665
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 7912177

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[[2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of pentyl 4-[[2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]benzoate (CID 3767883) is pentyl 4-[[2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for pentyl 4-[[2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for pentyl 4-[[2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]benzoate is CCCCCOC(=O)c1ccc(NC(=O)C(C#N)=Cc2ccco2)cc1.
What is the InChIKey of pentyl 4-[[2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is MAGHHHCUXWITGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-2-3-4-11-26-20(24)15-7-9-17(10-8-15)22-19(23)16(14-21)13-18-6-5-12-25-18/h5-10,12-13H,2-4,11H2,1H3,(H,22,23).
What are the key properties of pentyl 4-[[2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
pentyl 4-[[2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 352.39 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[[2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 3767883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).